Current location: JICS Archive > Vol. 7 > No. 3 > Articles : 4

A Theoretical Study on the Mechanism and Thermodynamics of Ozone-Water Gas Phase Reaction

M. Tozihi^a, M. Vahedpour^a,* and F. Nazari^b

^aChemistry Department, Zanjan University, P.O. Box 45195-313, Zanjan, Iran
^bInstitute for Advanced Studies in Basic Sciences, P.O. Box 45195-1159, Zanjan, Iran

Ozone water reaction including a complex was studied at the MP2/6-311++G(d,p) and CCSD/6-311++G(2df,2p)//MP2/6-311++G(d,p) levels of theory. The interaction between water oxygen and central oxygen of ozone produces stable H₂O-O₃ complex with no barrier. With decomposition of this complex through H-abstraction by O₃ and O-abstraction by H₂O, three possible product channels were found. Intrinsic reaction coordinate, topological analyses of atom in molecule, and vibrational frequency calculation have been used to confirm the preferred mechanism. Thermodynamic data at T = 298.15 K and atmospheric pressure have been calculated. The results show that the production of hydrogen peroxide is the main reaction channel with ΔG = -21.112 kJ mol^-1.

Keywords: Complex, Transition state, Optimization, Atom in molecule